2-({6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 845482
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c1(N2CC(c3[nH]ncc3)CCC2)cc(ncn1)NCCO
• Canonical SMILES: OCCNc1ncnc(c1)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C14H20N6O/c21-7-5-15-13-8-14(17-10-16-13)20-6-1-2-11(9-20)12-3-4-18-19-12/h3-4,8,10-11,21H,1-2,5-7,9H2,(H,18,19)(H,15,16,17)
• InChIKey: FJILJFLDOQDZCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({6-[3-(2H-pyrazol-3-yl)piperidin-1-yl]pyrimidin-4-yl}amino)ethanol
• 别名: 2-({6-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 14.331955
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.82881004
• LogD (pH = 7.4): 0.4337683
• Log P: 0.5883478
• 摩尔折射率: 84.5927 cm^3
• 极化性: 29.940685 Å^3
• 极化表面积: 89.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.52
• LOG S: -2.6
• 极化表面积: 89.96 Å^2
• 可自由旋转的化学键: 5